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MAYBRIDGE-ZINC01024044

 MMsINC code: MMs02147948
Type: Neutral
Formula: C15H12F6N2O2
SMILES:   FC(F)(F)c1cc(cc(-n2ncc(C(OCC)=O)c2C)c1)C(F)(F)F
InChI:   InChI=1/C15H12F6N2O2/c1-3-25-13(24)12-7-22-23(8(12)2)11-5-9(14(16,17)18)4-10(6-11)15(19,20)21/h4-7H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.261 g/mol  logS: -4.67422  SlogP: 5.01802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035702  Sterimol/B1: 3.15987  Sterimol/B2: 3.49156  Sterimol/B3: 4.32318
  Sterimol/B4: 5.49551  Sterimol/L: 16.7639 
 
 Surface and Volume Properties
  Accessible surface: 557.039  Positive charged surface: 237.945  Negative charged surface: 319.094  Volume: 284
  Hydrophobic surface: 276.589  Hydrophilic surface: 280.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.